(Meta)stable reconstructions of the diamond (111) surface: Interplay between diamond and graphitelike bonding

Off-lattice grand canonical Monte Carlo simulations of the clean diamond (111) surface, based on the effective many-body Brenner potential, yield the (2x1) Pandey reconstruction in agreement with ab initio calculations and predict the existence of metastable states, very near in energy, with all surface atoms in threefold,graphitelike bonding. We believe that the long-standing debate on the structural and electronic properties of this surface could be solved by considering this type of carbon-specific configuration.